CID 71313553

4-[(4-chlorophenyl)methyl]-2-(1-methyl-1-oxidoazepan-1-ium-4-yl)phthalazin-1-one

Structural Information

Molecular Formula
C22H24ClN3O2
SMILES
C[N+]1(CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl)[O-]
InChI
InChI=1S/C22H24ClN3O2/c1-26(28)13-4-5-18(12-14-26)25-22(27)20-7-3-2-6-19(20)21(24-25)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3
InChIKey
QFWLGALGCDUDAP-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)methyl]-2-(1-methyl-1-oxidoazepan-1-ium-4-yl)phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.1557 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.16298 198.5
[M+Na]+ 420.14492 205.5
[M-H]- 396.14842 203.6
[M+NH4]+ 415.18952 207.4
[M+K]+ 436.11886 197.3
[M+H-H2O]+ 380.15296 190.3
[M+HCOO]- 442.15390 207.2
[M+CH3COO]- 456.16955 211.2
[M+Na-2H]- 418.13037 202.0
[M]+ 397.15515 192.4
[M]- 397.15625 192.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.